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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H6 (Dewar Benzene)
1A1 C2V
1910171554
InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1-6H INChIKey=CTLSARLLLBZBRV-UHFFFAOYSA-N
PBEPBE/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7889 |
0.5233 |
|
0.0000 |
0.7889 |
0.5233 |
| C2 |
0.0000 |
-0.7889 |
0.5233 |
|
0.0000 |
-0.7889 |
0.5233 |
| H3 |
0.0000 |
1.3537 |
1.4664 |
|
0.0000 |
1.3537 |
1.4664 |
| H4 |
0.0000 |
-1.3537 |
1.4664 |
|
0.0000 |
-1.3537 |
1.4664 |
| C5 |
-1.3070 |
0.6732 |
-0.2651 |
|
-1.3070 |
0.6732 |
-0.2651 |
| C6 |
1.3070 |
0.6732 |
-0.2651 |
|
1.3070 |
0.6732 |
-0.2651 |
| C7 |
1.3070 |
-0.6732 |
-0.2651 |
|
1.3070 |
-0.6732 |
-0.2651 |
| C8 |
-1.3070 |
-0.6732 |
-0.2651 |
|
-1.3070 |
-0.6732 |
-0.2651 |
| H9 |
-1.9552 |
1.4297 |
-0.7125 |
|
-1.9552 |
1.4297 |
-0.7125 |
| H10 |
1.9552 |
1.4297 |
-0.7125 |
|
1.9552 |
1.4297 |
-0.7125 |
| H11 |
1.9552 |
-1.4297 |
-0.7125 |
|
1.9552 |
-1.4297 |
-0.7125 |
| H12 |
-1.9552 |
-1.4297 |
-0.7125 |
|
-1.9552 |
-1.4297 |
-0.7125 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5778 |
1.0993 |
2.3409 |
1.5307 |
1.5307 |
2.1136 |
2.1136 |
2.4001 |
2.4001 |
3.2050 |
3.2050 |
| C2 |
1.5778 |
| 2.3409 |
1.0993 |
2.1136 |
2.1136 |
1.5307 |
1.5307 |
3.2050 |
3.2050 |
2.4001 |
2.4001 |
| H3 |
1.0993 |
2.3409 |
| 2.7074 |
2.2736 |
2.2736 |
2.9689 |
2.9689 |
2.9285 |
2.9285 |
4.0395 |
4.0395 |
| H4 |
2.3409 |
1.0993 |
2.7074 |
| 2.9689 |
2.9689 |
2.2736 |
2.2736 |
4.0395 |
4.0395 |
2.9285 |
2.9285 |
| C5 |
1.5307 |
2.1136 |
2.2736 |
2.9689 |
| 2.6139 |
2.9403 |
1.3464 |
1.0921 |
3.3785 |
3.9069 |
2.2456 |
| C6 |
1.5307 |
2.1136 |
2.2736 |
2.9689 |
2.6139 |
|
1.3464 |
2.9403 |
3.3785 |
1.0921 |
2.2456 |
3.9069 |
| C7 |
2.1136 |
1.5307 |
2.9689 |
2.2736 |
2.9403 |
1.3464 |
| 2.6139 |
3.9069 |
2.2456 |
1.0921 |
3.3785 |
| C8 |
2.1136 |
1.5307 |
2.9689 |
2.2736 |
1.3464 |
2.9403 |
2.6139 |
| 2.2456 |
3.9069 |
3.3785 |
1.0921 |
| H9 |
2.4001 |
3.2050 |
2.9285 |
4.0395 |
1.0921 |
3.3785 |
3.9069 |
2.2456 |
| 3.9104 |
4.8444 |
2.8594 |
| H10 |
2.4001 |
3.2050 |
2.9285 |
4.0395 |
3.3785 |
1.0921 |
2.2456 |
3.9069 |
3.9104 |
| 2.8594 |
4.8444 |
| H11 |
3.2050 |
2.4001 |
4.0395 |
2.9285 |
3.9069 |
2.2456 |
1.0921 |
3.3785 |
4.8444 |
2.8594 |
| 3.9104 |
| H12 |
3.2050 |
2.4001 |
4.0395 |
2.9285 |
2.2456 |
3.9069 |
3.3785 |
1.0921 |
2.8594 |
4.8444 |
3.9104 |
|
Maximum atom distance is 4.8444Å
between atoms H9 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
120.919 |
|
C2 |
C1 |
C3 |
120.919 |
|
C2 |
C1 |
C5 |
85.666 |
|
C2 |
C1 |
C6 |
85.666 |
|
C3 |
C1 |
C5 |
118.731 |
|
C3 |
C1 |
C6 |
118.731 |
|
C5 |
C1 |
C6 |
117.259 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
85.666 |
|
C1 |
C2 |
H8 |
85.666 |
|
C1 |
C5 |
H8 |
94.334 |
|
C1 |
C5 |
H9 |
131.718 |
|
C1 |
C6 |
H7 |
94.334 |
|
C1 |
C6 |
H10 |
131.718 |
|
C2 |
H7 |
C6 |
94.334 |
|
C2 |
H7 |
H11 |
131.718 |
|
C2 |
H8 |
C5 |
94.334 |
|
C2 |
H8 |
H12 |
131.718 |
|
C4 |
C2 |
H7 |
118.731 |
|
C4 |
C2 |
H8 |
118.731 |
|
C5 |
H8 |
H12 |
133.844 |
|
C6 |
H7 |
H11 |
133.844 |
|
H7 |
C6 |
H10 |
133.844 |
|
H8 |
C5 |
H9 |
133.844 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.